CID 171821420

C22H22BN2 — CID 171821420

IUPAC—
SMILES[B]=C(NC1(c2cccc3ccccc23)CC1)c1ccccc1CNC
InChIInChI=1S/C22H22BN2/c1-24-15-17-8-3-5-11-19(17)21(23)25-22(13-14-22)20-12-6-9-16-7-2-4-10-18(16)20/h2-12,24-25H,13-15H2,1H3
InChIKeyIISFGJVJJWLLHR-UHFFFAOYSA-N
MW325.24 g/mol
LogP3.48
Rot. Bonds6

About CID 171821420

CID 171821420 (PubChem CID 171821420) has the molecular formula C22H22BN2 and a molecular weight of 325.24 g/mol.

Molecular Properties

Compound NameCID 171821420
PubChem CID171821420
Molecular FormulaC22H22BN2
Molecular Weight325.24 g/mol
Exact Mass325.19
IUPAC Name—
SMILES[B]=C(NC1(c2cccc3ccccc23)CC1)c1ccccc1CNC
InChIInChI=1S/C22H22BN2/c1-24-15-17-8-3-5-11-19(17)21(23)25-22(13-14-22)20-12-6-9-16-7-2-4-10-18(16)20/h2-12,24-25H,13-15H2,1H3
InChIKeyIISFGJVJJWLLHR-UHFFFAOYSA-N
XLogP3.48
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 171821420?
The IUPAC name of CID 171821420 (CID 171821420) is not available.
What is the SMILES notation for CID 171821420?
The canonical SMILES for CID 171821420 is [B]=C(NC1(c2cccc3ccccc23)CC1)c1ccccc1CNC.
What is the InChIKey of CID 171821420?
The InChIKey is IISFGJVJJWLLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BN2/c1-24-15-17-8-3-5-11-19(17)21(23)25-22(13-14-22)20-12-6-9-16-7-2-4-10-18(16)20/h2-12,24-25H,13-15H2,1H3.
What are the key properties of CID 171821420?
CID 171821420 has a molecular weight of 325.24 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171821420 is sourced from PubChem (CID 171821420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).